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P,P′,P′′,P′′′-[[(Phosphonomethyl)Imino]Bis[6,1-Hexanediylnitrilobis(Methylene)]]Tetrakis[Phosphonic Acid]
CAS: 34690-00-1 | C17H44N3O15P5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34690-00-1
Molecular Formula:
C17H44N3O15P5
Molecular Mass:
685.42 g/mol
Names and Synonyms:
P,P′,P′′,P′′′-[[(Phosphonomethyl)Imino]Bis[6,1-Hexanediylnitrilobis(Methylene)]]Tetrakis[Phosphonic Acid]
Phosphonic acid, P,P′,P′′,P′′′-[[(phosphonomethyl)imino]bis[6,1-hexanediylnitrilobis(methylene)]]tetrakis-
Phosphonic acid, [[(phosphonomethyl)imino]bis[6,1-hexanediylnitrilobis(methylene)]]tetrakis-
P,P′,P′′,P′′′-[[(Phosphonomethyl)imino]bis[6,1-hexanediylnitrilobis(methylene)]]tetrakis[phosphonic acid]
Triaminodihexylenepentakis(methylenephosphonic acid)
Unihib 1704
Lonza 1704
(Dihexyltriaminepenta(methylenephosphonic acid))
Briquest 5123-45A
Bis(hexamethylenetriamine)penta(methylenephosphonic acid)
Dihexamethylenetriaminepentakis(methylenephosphonic acid)
Dequest 2090
BHTPMP
N-(6-Aminohexyl)-1,6-hexanediamine penta(methylene phosphonic acid)
Identifiers:
SMILES:
O=P(O)(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CCCCCCN(CP(=O)(O)O)CP(=O)(O)O
InChI:
InChI=1S/C17H44N3O15P5/c21-36(22,23)13-18(9-5-1-3-7-11-19(14-37(24,25)26)15-38(27,28)29)10-6-2-4-8-12-20(16-39(30,31)32)17-40(33,34)35/h1-17H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 685.42 g/mol | CAS Common Chemistry |
| 685.4150000000006 g/mol | RDKit | |
| 685.1460508580001 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CCCCCCN(CP(=O)(O)O)CP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C17H44N3O15P5/c21-36(22,23)13-18(9-5-1-3-7-11-19(14-37(24,25)26)15-38(27,28)29)10-6-2-4-8-12-20(16-39(30,31)32)17-40(33,34)35/h1-17H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35) | CAS Common Chemistry |
| InChI Key | InChIKey=YWMWZKYVGNWJPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | P,P′,P′′,P′′′-[[(Phosphonomethyl)imino]bis[6,1-hexanediylnitrilobis(methylene)]]tetrakis[phosphonic acid] | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 24 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 297.37 Ų | RDKit |
| LogP | 0.6891999999999994 | RDKit |
| Molar Refractivity | 146.47649999999993 | RDKit |
